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Simons Center International Workshop on Nuclear Quantum Effects in Chemistry

June 12, 2023 - June 14, 2023

Organizer: Zlatko Bačić
zlatko.bacic@nyu.edu

The Simons Center for Computational Physical Chemistry at NYU hosted a workshop June 12-14, 2023, on the topic of Nuclear Quantum Effects in computational chemistry.  This event,  held on the Washington Square Campus of NYU, features talks by an international array of leading researchers in the field. 

 

Schedule of Events:

All events take place in the Silver Center for Arts & Science.  Enter at 32 Waverly Place. Click Here to view a pdf of the schedule.

Monday, June 12:  Invited Talks  
Time   Event Presenter
8:15 AM    Arrival, Check-in, and Continental Breakfast
Silverstein Hall		  
       
Jurow Hall   Session I Zlatko Bačić, Chair
8:45 AM   Welcoming Remarks Zlatko Bačić, New York University
       
9:00 AM     Dominik Marx, Ruhr-Universitat Bochum, Germany
Coupled Cluster Path Integrals: From Finite Clusters to the Liquid Phase via Machine Learning
       
9:45 AM     Sharon Hammes-Schiffer, Yale University
Integrating Electronic and Nuclear Quantum Effects via the Nuclear-Electronic Orbital Approach
       
10:30 AM   Break 
Silverstein Hall		  
       
11:00 AM     Stuart Althorpe, University of Cambridge, UK
Path-integral dynamics: strengths and weaknesses
       
11:45 AM     Nancy Makri, University of Illinois at Urbana-Champaign
Real-time path integral methods for including nuclear quantum effects in condensed-phase dynamics
       
12:30 PM     Tucker Carrington, Queen’s University, Canada
Computing excited OH stretch states of water dimer in 12-D using contracted intermolecular and intramolecular basis functions
       
1:15 PM   Lunch & Poster Session
Hemmerdinger Hall		  
       
Jurow Hall   Session II Mark Tuckerman, Chair
3:00 PM     Zlatko Bačić, New York University
Noncovalently bound molecular dimers and trimers: Full-dimensional quantum calculations of rovibrational states using contracted bases of intermolecular and intramolecular eigenstates
       
3:45 PM     Anne McCoy, University of Washington
Using Vibrational Perturbation Theory to Explore Nuclear Quantum Effects  
       
4:30 PM   Break 
Silverstein Hall		  
       
5:00 PM     Fabien Gatti, University Paris-Saclay, France
Quantum Dynamics with motions of large amplitude
       
5:45 PM     Pierre-Nicholas Roy
Representing entangled molecules using path integrals and matrix product states  
       
6:30 PM   Conclusion, Day 1  
       
Tuesday, June 13:  Invited Talks  
Time   Event Presenter
8:30 AM    Continental Breakfast
Silverstein Hall		  
       
Jurow Hall   Session III Tucker Carrington, Chair
9:00 AM     Thomas Markland, Stanford University
Nuclear quantum effects in 3rd order response spectroscopies in the condensed phase
       
9:45 AM     Mark Tuckerman, New York University
Exact and approximate formulations of single- and two-state quantum time correlation functions in terms of an open-chain path integral distribution
       
10:30 AM   Break 
Silverstein Hall		  
       
11:00 AM     Jeremy Richardson, ETH-Zurich, Switzerland
A mapping approach to surface hopping
       
11:45 AM     Joseph Subotnik, University of Pennsylvania
Nonadiabatic Effects at Surfaces and in Solution
       
12:30 PM     Timothy Berkelbach, Columbia University
Nuclear quantum effects in anharmonic solids with dynamical mean-field theory
       
1:15 PM   Lunch
Silverstein Hall		  
       
2:00 PM   Conclusion, Day 2 ENJOY AN AFTERNOON OF FREE TIME!
       
Wednesday, June 14, Contributed Talks
Time   Event Presenter
8:30 AM    Continental Breakfast
Silverstein Hall		  
       
Jurow Hall   Session IV Patricia Vindel Zandbergen, Chair
9:00 AM     Michael Chen, New York University
Machine learning potentials from transfer learning of periodic correlated electronic structure methods: Application to liquid water with AFQMC, CCSD, and CCSD(T)
       
9:20 AM     Jonathan Fetherolf, Yale University
Capturing electron-proton correlation with multicomponent orbital-optimized perturbation theory
       
9:40 AM     Chris Haggard, University of Cambridge, UK
Approximations to Matsubara Dynamics for IR Spectra
       
10:00 AM   Break 
Silverstein Hall		  
       
Jurow Hall   Session V Irén Simkó, Chair
10:20 AM     Sohang Kundu, University of Illinois at Urbana-Champaign
Quantum Motion of Nuclei Enable the Energy Efficiency of the Bacterial LH2 Complex
       
10:40 AM     Jinggang Lan, New York University
Uncovering Novel Mechanisms with Nuclear Quantum Effects
       
11:00 AM     Joseph Lawrence, ETH-Zurich, Switzerland
Moving beyond the instanton: real time paths and state-to-state reaction rates
       
11:20 AM   Break 
Silverstein Hall		  
       
Jurow Hall   Session VI Jinggang Lan, Chair
11:40 AM     Tao Li, Yale University
Quantum Nuclear-Electronic Orbital Dynamics of Plasmon-Driven H2 Catalysis
       
12:00 Noon     Christopher Malbon, Yale University
Describing Nuclear Quantum Effects with Nuclear-Electronic Orbital Multireference Configuration Interaction
       
12:20 PM     Johan Runeson, University of Oxford, UK
Nuclear quantum effects in nonadiabatic dynamics
       
12:40 PM   Lunch
Silverstein Hall		  
       
Jurow Hall   Session VII Michael Chen, Chair
2:00 PM     Tobias Serwatka, University of Waterloo, Canada
Entangled phases in molecular dipolar lattices: A DMRG study
       
2:20 PM     Irén Simkó, New York University
On the structure of CH5+ from nuclear density and from the quantum graph model
       
2:40 PM     George Trenins, ETH-Zurich, Switzerland
Reaction rates beyond the golden-rule instanton:  an interplay of tunnelling and nonadiabaticity
       
3:00 PM   Break
Silverstein Hall		  
       
Jurow Hall   Session VIII Joseph Lawrence, Chair
3:20 PM     Patricia Vindel Zandbergen, New York University
Rigorous quantum calculations of rovibrational states of fluxional molecular complexes
       
3:40 PM     Robert Wodraszka, Queen’s University, Canada
Obviating the need for as many points as basis functions when using  collocation with MCTDH to do efficient and accurate quantum dynamics on a general PS
       
4:00 PM     Tao (Coraline) Zhen, University of Pennsylvania
Including Berry Force in ab initio Dynamics with Spin-Orbital Coupling
       
4:20  PM   Conclusion, Day 3  

 

Poster Session

A Poster Session was held on Monday, Jun 12, 1:15 – 2:45 PM in Hemmerdinger Hall.  View a listing of all Poster Session titles and presenters here.

Details

Start:
June 12, 2023
End:
June 14, 2023